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{
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"structure_string": "In8 Sb16 Pb16 Se52\n1.0\n22.473357 0.000000 0.000000\n0.000000 27.931447 0.000000\n0.000000 0.000000 4.129529\nIn Sb Pb Se\n8 16 16 52\ndirect\n0.000000 0.500000 0.000000 In\n0.500000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.229030 0.343305 0.000000 In\n0.770970 0.656695 0.000000 In\n0.729030 0.156695 0.000000 In\n0.270970 0.843305 0.000000 In\n0.389368 0.415174 0.500000 Sb\n0.610632 0.584826 0.500000 Sb\n0.889368 0.084826 0.500000 Sb\n0.110632 0.915174 0.500000 Sb\n0.153829 0.480103 0.500000 Sb\n0.846171 0.519897 0.500000 Sb\n0.653829 0.019897 0.500000 Sb\n0.346171 0.980103 0.500000 Sb\n0.143675 0.608508 0.000000 Sb\n0.856325 0.391492 0.000000 Sb\n0.643675 0.891492 0.000000 Sb\n0.356325 0.108508 0.000000 Sb\n0.521702 0.343811 0.000000 Sb\n0.478298 0.656189 0.000000 Sb\n0.021702 0.156189 0.000000 Sb\n0.978298 0.843811 0.000000 Sb\n0.123431 0.750515 0.500000 Pb\n0.876569 0.249485 0.500000 Pb\n0.623431 0.749485 0.500000 Pb\n0.376569 0.250515 0.500000 Pb\n0.680479 0.426189 0.500000 Pb\n0.319521 0.573811 0.500000 Pb\n0.180479 0.073811 0.500000 Pb\n0.819521 0.926189 0.500000 Pb\n0.668974 0.270795 0.500000 Pb\n0.331026 0.729205 0.500000 Pb\n0.168974 0.229205 0.500000 Pb\n0.831026 0.770795 0.500000 Pb\n0.967824 0.650666 0.500000 Pb\n0.032176 0.349334 0.500000 Pb\n0.467824 0.849334 0.500000 Pb\n0.532176 0.150666 0.500000 Pb\n0.525092 0.278870 0.500000 Se\n0.474908 0.721130 0.500000 Se\n0.025092 0.221130 0.500000 Se\n0.974908 0.778870 0.500000 Se\n0.249597 0.400408 0.500000 Se\n0.750403 0.599592 0.500000 Se\n0.749597 0.099592 0.500000 Se\n0.250403 0.900408 0.500000 Se\n0.061732 0.684094 0.000000 Se\n0.938268 0.315906 0.000000 Se\n0.561732 0.815906 0.000000 Se\n0.438268 0.184094 0.000000 Se\n0.381618 0.489073 0.000000 Se\n0.618382 0.510927 0.000000 Se\n0.881618 0.010927 0.000000 Se\n0.118382 0.989073 0.000000 Se\n0.082085 0.430735 0.000000 Se\n0.917915 0.569265 0.000000 Se\n0.582085 0.069265 0.000000 Se\n0.417915 0.930735 0.000000 Se\n0.064420 0.550081 0.500000 Se\n0.935580 0.449919 0.500000 Se\n0.564420 0.949919 0.500000 Se\n0.435580 0.050081 0.500000 Se\n0.648901 0.355462 0.000000 Se\n0.351099 0.644538 0.000000 Se\n0.148901 0.144538 0.000000 Se\n0.851099 0.855462 0.000000 Se\n0.879029 0.695699 0.000000 Se\n0.120971 0.304301 0.000000 Se\n0.379029 0.804301 0.000000 Se\n0.620971 0.195699 0.000000 Se\n0.511249 0.429060 0.500000 Se\n0.488751 0.570940 0.500000 Se\n0.011249 0.070940 0.500000 Se\n0.988751 0.929060 0.500000 Se\n0.222128 0.524314 0.000000 Se\n0.777872 0.475686 0.000000 Se\n0.722128 0.975686 0.000000 Se\n0.277872 0.024314 0.000000 Se\n0.395277 0.342856 0.000000 Se\n0.604723 0.657144 0.000000 Se\n0.895277 0.157144 0.000000 Se\n0.104723 0.842856 0.000000 Se\n0.209413 0.646319 0.500000 Se\n0.790587 0.353681 0.500000 Se\n0.709413 0.853681 0.500000 Se\n0.290587 0.146319 0.500000 Se\n0.226643 0.756722 0.000000 Se\n0.773357 0.243278 0.000000 Se\n0.726643 0.743278 0.000000 Se\n0.273357 0.256722 0.000000 Se\n",
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{
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{
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"structure_string": "Cs2 Tb1 Ag1 Cl6\n1.0\n0.000000 5.444297 5.444297\n5.444297 0.000000 5.444297\n5.444297 5.444297 0.000000\nCs Tb Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Ag\n0.755901 0.244099 0.244099 Cl\n0.244099 0.244099 0.755901 Cl\n0.244099 0.755901 0.755901 Cl\n0.244099 0.755901 0.244099 Cl\n0.755901 0.244099 0.755901 Cl\n0.755901 0.755901 0.244099 Cl\n",
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{
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{
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"density": 3.976185327535978,
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"volume": 1020.5362431180648,
"volume_molar": 21.949331809780595,
"formula_full": "Cs6 Cr4 Br18",
"formula_reduced": "Cs3Cr2Br9",
"formula_anonymous": "A2B3C9",
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"energy_per_atom": -4.251071339285714,
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"updated_at": "2021-11-28T01:36:30.561000Z",
"spacegroup": 194
},
{
"id": "mp-569859",
"created_at": "2022-09-04T14:43:20.464264Z",
"structure_string": "Mn1 Tl2 Sn1 Te4\n1.0\n-4.339708 4.339708 3.550450\n4.339708 -4.339708 3.550450\n4.339708 4.339708 -3.550450\nMn Tl Sn Te\n1 2 1 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Sn\n0.570257 0.570257 0.647908 Te\n0.429743 0.077651 0.000000 Te\n0.922349 0.922349 0.352092 Te\n0.077651 0.429743 0.000000 Te\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Mn",
"Tl",
"Sn",
"Te"
],
"chemical_system": "Mn-Sn-Te-Tl",
"density": 6.7847085141068915,
"density_atomic": 0.029910631149451306,
"volume": 267.4634299766943,
"volume_molar": 20.133780293400704,
"formula_full": "Mn1 Tl2 Sn1 Te4",
"formula_reduced": "MnTl2SnTe4",
"formula_anonymous": "ABC2D4",
"energy": -34.0080511,
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"updated_at": "2021-11-28T01:36:16.845000Z",
"spacegroup": 121
},
{
"id": "mp-5055",
"created_at": "2022-09-04T14:40:52.410438Z",
"structure_string": "Na12 Mn2 S8\n1.0\n4.504729 -7.802419 0.000000\n4.504729 7.802419 0.000000\n0.000000 0.000000 6.984069\nNa Mn S\n12 2 8\ndirect\n0.532650 0.065299 0.367894 Na\n0.467350 0.532650 0.867894 Na\n0.146607 0.853393 0.536360 Na\n0.293214 0.146607 0.036360 Na\n0.853393 0.706786 0.036360 Na\n0.146607 0.293214 0.536360 Na\n0.706786 0.853393 0.536360 Na\n0.853393 0.146607 0.036360 Na\n0.532650 0.467350 0.367894 Na\n0.934701 0.467350 0.367894 Na\n0.467350 0.934701 0.867894 Na\n0.065299 0.532650 0.867894 Na\n0.666667 0.333333 0.750883 Mn\n0.333333 0.666667 0.250883 Mn\n0.186883 0.373766 0.142693 S\n0.626234 0.813117 0.142693 S\n0.333333 0.666667 0.595775 S\n0.666667 0.333333 0.095775 S\n0.186883 0.813117 0.142693 S\n0.813117 0.186883 0.642693 S\n0.813117 0.626234 0.642693 S\n0.373766 0.186883 0.642693 S\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Mn",
"S"
],
"chemical_system": "Mn-Na-S",
"density": 2.1723636391583936,
"density_atomic": 0.04481116404807512,
"volume": 490.9490852859248,
"volume_molar": 13.438929534477655,
"formula_full": "Na12 Mn2 S8",
"formula_reduced": "Na6MnS4",
"formula_anonymous": "AB4C6",
"energy": -93.52210701,
"energy_per_atom": -4.251004864090909,
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"energy_uncorrected": -89.49810700999998,
"band_gap": 1.4003,
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"total_magnetization": 9.999926,
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"updated_at": "2021-11-28T01:34:58.193000Z",
"spacegroup": 186
}
]
}